1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide

C15H13N3O4S — CID 57394385

IUPAC1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide
SMILESO=C1NC(=S)N/C1=C/CCNC(=O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C15H13N3O4S/c19-12(8-3-4-10-9(6-8)7-22-14(10)21)16-5-1-2-11-13(20)18-15(23)17-11/h2-4,6H,1,5,7H2,(H,16,19)(H2,17,18,20,23)/b11-2+
InChIKeyRUSXVRIPDMHINE-BIIKFXOESA-N
MW331.35 g/mol
LogP0.37
Rot. Bonds4

About 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide

1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide (PubChem CID 57394385) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide
PubChem CID57394385
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide
SMILESO=C1NC(=S)N/C1=C/CCNC(=O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C15H13N3O4S/c19-12(8-3-4-10-9(6-8)7-22-14(10)21)16-5-1-2-11-13(20)18-15(23)17-11/h2-4,6H,1,5,7H2,(H,16,19)(H2,17,18,20,23)/b11-2+
InChIKeyRUSXVRIPDMHINE-BIIKFXOESA-N
XLogP0.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide?
The IUPAC name of 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide (CID 57394385) is 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide.
What is the SMILES notation for 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide?
The canonical SMILES for 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide is O=C1NC(=S)N/C1=C/CCNC(=O)c1ccc2c(c1)COC2=O.
What is the InChIKey of 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide?
The InChIKey is RUSXVRIPDMHINE-BIIKFXOESA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-12(8-3-4-10-9(6-8)7-22-14(10)21)16-5-1-2-11-13(20)18-15(23)17-11/h2-4,6H,1,5,7H2,(H,16,19)(H2,17,18,20,23)/b11-2+.
What are the key properties of 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide?
1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(3E)-3-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)propyl]-3H-2-benzofuran-5-carboxamide is sourced from PubChem (CID 57394385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).